Effect of Chemical Disorder on Half-Metallicity of Fe2CrZ (Z = IIIb, IV, Vb Element)

The electronic structures were systematically calculated for Heusler alloys X2YZ (X and Y = 3d transition element, Z = IIIb, IVb, Vb element). The results show that alloys Fe2CrZ have the high density-of-state at the Fermi energy in the majority-spin state and show high spin polarization. The effects of chemical disorder on the half-metallicity and magnetic moment are discussed on the basis of the electronic structures. Considering three types of chemical disorder, we show that among the alloys Fe2CrZ, there are high spin polarized materials insensitive to chemical disorder and that Fe–Cr chemical disorder may occur.